(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

C20H27BrO3 — CID 99574481

IUPAC(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC(=O)[C@@]12Br
InChIInChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19+,20-/m0/s1
InChIKeyPFQNFOUXMWTIHZ-SYVORCANSA-N
MW395.34 g/mol
LogP3.97
Rot. Bonds

About (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (PubChem CID 99574481) has the molecular formula C20H27BrO3 and a molecular weight of 395.34 g/mol. Its IUPAC name is (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.

Molecular Properties

Compound Name(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
PubChem CID99574481
Molecular FormulaC20H27BrO3
Molecular Weight395.34 g/mol
Exact Mass394.11
IUPAC Name(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
SMILESC[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC(=O)[C@@]12Br
InChIInChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19+,20-/m0/s1
InChIKeyPFQNFOUXMWTIHZ-SYVORCANSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione with MolForge

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Related Compounds

(8S,9R,10S,11R,13S,14S,17S)-9,11-dichloro-17-hydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 99573781
(8S,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 69042766
9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 3387
(8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-9,10,13-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 129082359
(8S,9R,10R,13R,14S,17S)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-9-methylsulfanyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
CID 3246284
(8S,9R,10S,13S,14S,17S)-17-acetyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 18655325
(8S,9R,10S,13S,14S,17R)-17-ethyl-9,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 142755811
(8S,9R,10R,13S,14R,17R)-17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 11869585
[2-(9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 15595706
(11S,17S)-11,17-dihydroxy-10,11,13,17-tetramethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 138501891
[2-[(8S,9R,10S,13S,14S,17R)-9-fluoro-17-hydroxy-10,13-dimethyl-3,11-dioxo-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 66779347
(10S,13S,17R)-9,10,13-trimethylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 143291110

Frequently Asked Questions

What is the IUPAC name of (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The IUPAC name of (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione (CID 99574481) is (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione.
What is the SMILES notation for (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The canonical SMILES for (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](C)(O)[C@@]3(C)CC(=O)[C@@]12Br.
What is the InChIKey of (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
The InChIKey is PFQNFOUXMWTIHZ-SYVORCANSA-N. The full InChI is InChI=1S/C20H27BrO3/c1-17-8-6-13(22)10-12(17)4-5-15-14-7-9-19(3,24)18(14,2)11-16(23)20(15,17)21/h10,14-15,24H,4-9,11H2,1-3H3/t14-,15-,17-,18-,19+,20-/m0/s1.
What are the key properties of (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione?
(8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione has a molecular weight of 395.34 g/mol, XLogP of 3.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,10S,13S,14S,17R)-9-bromo-17-hydroxy-10,13,17-trimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione is sourced from PubChem (CID 99574481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).